Metal halide perovskites are a promising class of materials for next-generation photovoltaic and optoelectronic devices. The discovery full characterization new perovskite-derived limited by the difficulty growing high quality crystals needed single-crystal X-ray diffraction studies. We present an automated, high-throughput approach metal perovskite single crystal based on inverse temperature crystallization (ITC) as means to rapidly identify optimize synthesis conditions formation crystals....

A series of pharmaceutically active compounds including diclofenac, gemfibrozil, ibuprofen, naproxen, 2-propylpentanoic acid, 4-biphenylacetic acid and tolfenamic can be reversibly intercalated into a layered double hydroxide, initial studies suggest that these materials may have application as the basis novel tuneable drug delivery system.

Ligands play a critical role in the optical properties and chemical stability of colloidal nanocrystals (NCs), but identifying ligands that can enhance NC is daunting, given high dimensionality space. Here, we use machine learning (ML) robotic screening to accelerate discovery photoluminescence quantum yield (PLQY) CsPbBr3 perovskite NCs. We developed ML model designed predict relative PL enhancement NCs when coordinated with ligand selected from pool 29,904 candidate molecules. Ligand...

Electronic effects and the bond network are two factors that cause out-of-center distortions in octahedral d(0) transition metal oxide fluoride anions. Overlap between filled p orbitals vacant cation d results strong, short metal-oxide bonds causing ion to distort toward ligand. This primary, electronic distortion is not dependent on extended structure. Smaller, secondary of anionic octahedra caused by interactions with network. [HNC(6)H(6)OH](2)[Cu(NC(5)H(5))(4)(NbOF(5))(2)], prepared...

The hydrothermal synthesis of uranium sulfates in the presence a series structurally related organic templating agents has been investigated. Piperazine, 2-methylpiperazine, and 1,4-diazabicyclo[2.2.2]octane, each which is based upon same six-membered cyclical diamine, exhibit different point symmetries hydrogen-bonding characteristics. Small changes template structure result marked differences reaction product. Three new compounds were synthesized characterized, [N2C4H12][UO2(H2O)(SO4)2],...

[NC4H12][(UO2)6(H2O)2(SO4)7] is the first organically templated actinide sulfate with a three-dimensional framework structure; it has channels of dimensions 8.5 Å × Å, running along [001] direction, containing tetramethylammonium cations.

Metal halide perovskite (MHP) derivatives, a promising class of optoelectronic materials, have been synthesized with range dimensionalities that govern their properties and determine applications. We demonstrate data-driven approach combining active learning high-throughput experimentation to discover, control, understand the formation phases different in morpholinium (morph) lead iodide system. Using robot-assisted workflow, we characterized two novel MHP derivatives distinct optical...

Uranium–organic framework solids, in which uranium building units are connected by bidentate dicarboxylate anions such as succinate, glutarate, and isophthalate, were synthesized; the glutarate isophthalate compounds contain cavities, occluded water organic templates reside.

Composition space diagrams have been used to study phase stability of mixed transition metal oxide fluorides synthesized by hydrothermal reaction the oxides in (HF)(x)().pyridine/H(2)O/pyridine solution (150 degrees C, autogenous pressure). The combination early (Ti, Zr, Hf, Nb, Ta, Mo, W) and late (Cu, Cd, Zn) metals effects varying mole ratios metals, (HF)(x)().pyridine, water are examined this study. Single-crystal products containing [Cu(py)(4)](2+), [Cd(py)(4)](2+), or [Zn(py)(4)](2+)...

The potential of organic amine templates to direct the synthesis metal sulfate frameworks has been investigated. Eight novel uranyl sulfates have prepared using a templated precursor under hydrothermal conditions. topologis isolated phases vary from molecular (0-D), chains (1-D) layered (2-D) frameworks. [N4C6H22]2[(UO2)2(SO4)6] (USO-10) is or zero-dimensional. Two different types one-dimensional uranyl-containing observed. [N2C4H12][UO2(H2O)(SO4)2] (USO-3), [N2C5H14][UO2(H2O)(SO4)2] (USO-4)...

The phase stability of organically templated uranium sulfates in the [UO(2)(CH(3)CO(2))(2).2H(2)O/homopiperazine/H(2)SO(4)] and [UO(2)(CH(3)CO(2))(2).2H(2)O/N,N-dimethylethylenediamine/H(2)SO(4)] systems has been studied using composition space. Two new compounds were formed each system; [N(2)C(5)H(14)](2)[UO(2)(SO(4))(3)] (USO-17) [N(2)C(5)H(14)][UO(2)(H(2)O)(SO(4))(2)] (USO-18) contain homopiperazine, [N(2)C(4)H(14)][UO(2)(SO(4))(2)] (USO-19)...

We believe [(Th2F5)(NC7H5O4)2(H2O)][NO3] is the first three-dimensionally connected, actinide−organic framework solid. The structure composed of thorium oxyfluoride chains, each which connected to pyridinedicarboxylate groups give a 3D cross-linked network with cavities containing nitrate anions.

The directed synthesis of two noncentrosymmetric sulfated molybdates has been achieved through the use chiral organic amines. Reaction gels containing either (R)-2-methylpiperazine or (S)-2-methylpiperazine, MoO3, H2SO4, and H2O were subjected to mild hydrothermal conditions, resulting in growth single crystals [(R)-C5H14N2][(MoO3)3(SO4)]·H2O [(S)-C5H14N2][(MoO3)3(SO4)]·H2O. These materials crystallize noncentroysmmetric space group P212121 (No. 19), which exhibits enantiomorphic crystal...

Composition space has been used to study the phase stability of organically templated uranium sulfates in UO2(CH3CO2)2·2H2O–1,3-diaminopropane–H2SO4 system. The syntheses and structures two new compounds, [N2C3H12][UO2(H2O)(SO4)2] (USO-1) [N2C3H12][(UO2)2(H2O)(SO4)3] (USO-2), are reported. relative crystalline products this system was found be dependent upon reactant mole fraction initial reaction gel, based size location their respective crystallisation fields composition space.

A systematic investigation of the factors governing reaction product composition, hydrogen bonding, and symmetry was conducted in MoO3/3-aminoquinuclidine/H2O system. Composition space analysis performed through 36 individual reactions under mild hydrothermal conditions using racemic 3-aminoquinuclidine. Single crystals three new compounds, [C7H16N2][Mo3O10]·H2O, [C7H16N2]2[Mo8O26]·H2O, [C7H16N2]2[Mo8O26]·4H2O, were grown. The relative phase stabilities for these products are dependent upon...

Autonomous experimentation systems use algorithms and data from prior experiments to select perform new in order meet a specified objective. In most experimental chemistry situations, there is limited set of historical available, acquiring may be expensive time consuming, which places constraints on machine learning methods. Active methods prioritize experiment selection by using model uncertainty predicted outcomes. Meta-learning attempt construct models that can learn quickly with for...

Single crystals of [pyH](2)[Cu(py)(4)(MX(6))(2)] (MX(6) = ZrF(6)(2)(-), MoO(2)F(4)(2)(-); py pyridine), analogous to those the previously reported [pyH](2)[Cu(py)(4)(NbOF(5))(2)], were synthesized by reaction metal oxides in (HF)(x)().pyridine/pyridine/water solutions (150 degrees C, autogeneous pressure). The NbOF(5)(2)(-) and MoO(2)F(4)(2)(-) anions generally crystallize with orientational disorder masking true coordination geometry. combination two different strongly coordinating cations...

A series of experiments in the UO2(CH3CO2)2·2H2O/H2SO4/1-(2-aminoethyl)piperazine/H2O system were conducted to determine effects variation initial reactant concentrations on reaction products. Several gels produced, which composition varied from 16:80:4:500 4:92:4:500 UO2(CH3CO2)2·2H2O/H2SO4/1-(2-aminoethyl)piperazine/H2O. Single crystals two new organically templated uranium sulfates, [N3C6H18]2[(UO2)5(H2O)(SO4)8]·5H2O and [N3C6H18][(UO2)2(H2O)(SO4)3(HSO4)]·4.5H2O, isolated. Both compounds...

Intercalation of a range phosphonic acids into [LiAl2(OH)6]Cl·H2O at pH 8 leads to co-intercalation both mono- and dianionic guest anions. Solid-state 31P NMR data can be used show that these materials exhibit chemical shift is intermediate between the values for monoanionic forms respective acids, suggesting rapid proton exchange occurs intercalated It possible calculate relative amounts species present using observed averaged intercalate phase. In case methylphosphonic acid, ratio...

A series of novel uranium sulfates containing organic structure directing cations has been synthesized from amine sulfate precursors under hydrothermal conditions. The act as a soluble source the protonated amines and ions at low temperature provide reaction pathway in which no decomposition is observed. both space fillers hydrogen-bond donors three-dimensional structure. factors governing formation observed hydrogen-bonding networks were probed through use bond valence sums, allow...